Structure Database (LMSD)

OH OH O O O OH OH OH O OH + O HO
Common Name
Oenin
Systematic Name
Malvidin 3-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12010372
Formula
C23H25O12
Exact Mass
Calculate m/z
493.134605
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
PXUQTDZNOHRWLI-OXUVVOBNSA-O
InChi (Click to copy)
InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

Wikipedia
Oenin
KEGG ID
C12140
CHEBI ID
31799
METABOLOMICS ID
FL7AAIGL0001
PubChem CID
443652
GuidePharm ID
12427

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 410.00
Topological Polar Surface Area 191.90
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.41
Molar Refractivity 121.60

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Created at
-
Updated at
4th Jun 2021